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vasp优化结构
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我用vasp做加压优化，加压100GPa后发现体积变大，请问这是怎么回事啊？这是我的输入文件 ISTART=0 ICHARG=2 PREC=Accurate ISPIN=1 ENCUT=950 LREAL=.FALSE. GGA=PE IBRION=2 NSW=100 POTIM=0.2 EDIFFG=-1E-03 ISIF=3 #Target Pressure PSTRESS = 1000 加压前 62 1.00000000000000 5.6530495668210277 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.8269239415018341 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.9973050126072112 4 4 Direct 0.3749997218721859 0.7500000000000000 0.7500010609676053 0.6250002481278116 0.2500000000000000 0.2499989390323947 0.1250002781278141 0.2500000000000000 0.2500010609676053 0.8749997518721884 0.7500000000000000 0.7499989390323947 0.3750014419752645 0.7500000000000000 0.2500013516973283 0.6249985880247237 0.2500000000000000 0.7499986783026742 0.1249985580247284 0.2500000000000000 0.7500013216973258 0.8750014119752763 0.7500000000000000 0.2499986483026717 加压后 62 1.00000000000000 5.6532150188782122 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.8267371733214302 -0.0000000000000000 0.0000000000000000 -0.0000000000000000 3.9975160221603696 4 4 Direct 0.3749997218721859 0.7500000000000000 0.7500010609676053 0.6250002481278116 0.2500000000000000 0.2499989390323947 0.1250002781278141 0.2500000000000000 0.2500010609676053 0.8749997518721884 0.7500000000000000 0.7499989390323947 0.3750014419752645 0.7500000000000000 0.2500013516973283 0.6249985880247237 0.2500000000000000 0.7499986783026742 0.1249985580247284 0.2500000000000000 0.7500013216973258 0.8750014119752763 0.7500000000000000 0.2499986483026717 |
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nansh13
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2楼2019-01-10 09:12:55
